Geometry & MOs

Info

ID:

85092

PubChem CID:

49871700

Reduced:

O5N6C18H24 (2)

Stoich.:

A5B6C18D24 (2)

Weight, g/mol:

645.980119

ΔHf, kcal/mol:

94.1

Dipole, Da:

9.05

IP(EA), eV:

 -8.45(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

trisodium;(2S,3S,4S,5R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

Drug info:

PubChemData

Smile

CCCCO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)O[C@H]4[C@@H](C[C@@H]([C@H]([C@@H]4O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CN=[N+]=[N-])O)O)N=[N+]=[N-])N=[N+]=[N-])N=[N+]=[N-])C

DOS

IR

Vibrations